pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.21	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.102	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
3.983	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
3.959	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
3.987	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.024	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.062	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.107	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.133	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.04	Datawarrior	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.2	OCHEM	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.03999996185303	QSARToolbox	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.125	AttenGpKa training set	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1